2-[4-(1-benzofuran-2-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

• ChemBase ID: 198777
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: c1(c(c2oc3c(c2)cccc3)c(no1)C)c1c(cc(c(c1)CCC)OC)O
• Canonical SMILES: CCCc1cc(c(cc1OC)O)c1onc(c1c1cc2c(o1)cccc2)C
• InChI: InChI=1S/C22H21NO4/c1-4-7-14-10-16(17(24)12-19(14)25-3)22-21(13(2)23-27-22)20-11-15-8-5-6-9-18(15)26-20/h5-6,8-12,24H,4,7H2,1-3H3
• InChIKey: WEZALNQUCKRNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzofuran-2-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol
• IUPAC Traditional name: 2-[4-(1-benzofuran-2-yl)-3-methyl-1,2-oxazol-5-yl]-5-methoxy-4-propylphenol

Database IDs

• PubChem SID: 164254687
• PubChem CID: 16236413

CALCULATED PROPERTIES

• Acid pKa: 8.468984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7035913
• LogD (pH = 7.4): 4.668771
• Log P: 4.70406
• Molar Refractivity: 103.6473 cm^3
• Polarizability: 43.00758 Å^3
• Polar Surface Area: 68.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds